1-(2-chloroethyl)-3-[(1R,3R)-3-methylcyclohexyl]urea

C10H19ClN2O — CID 131076439

IUPAC1-(2-chloroethyl)-3-[(1R,3R)-3-methylcyclohexyl]urea
SMILESC[C@@H]1CCC[C@@H](NC(=O)NCCCl)C1
InChIInChI=1S/C10H19ClN2O/c1-8-3-2-4-9(7-8)13-10(14)12-6-5-11/h8-9H,2-7H2,1H3,(H2,12,13,14)/t8-,9-/m1/s1
InChIKeyZEXAHTHOEXBQHM-RKDXNWHRSA-N
MW218.73 g/mol
LogP2.10
Rot. Bonds3

About 1-(2-chloroethyl)-3-[(1R,3R)-3-methylcyclohexyl]urea

1-(2-chloroethyl)-3-[(1R,3R)-3-methylcyclohexyl]urea (PubChem CID 131076439) has the molecular formula C10H19ClN2O and a molecular weight of 218.73 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[(1R,3R)-3-methylcyclohexyl]urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[(1R,3R)-3-methylcyclohexyl]urea
PubChem CID131076439
Molecular FormulaC10H19ClN2O
Molecular Weight218.73 g/mol
Exact Mass218.12
IUPAC Name1-(2-chloroethyl)-3-[(1R,3R)-3-methylcyclohexyl]urea
SMILESC[C@@H]1CCC[C@@H](NC(=O)NCCCl)C1
InChIInChI=1S/C10H19ClN2O/c1-8-3-2-4-9(7-8)13-10(14)12-6-5-11/h8-9H,2-7H2,1H3,(H2,12,13,14)/t8-,9-/m1/s1
InChIKeyZEXAHTHOEXBQHM-RKDXNWHRSA-N
XLogP2.10
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.73
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[(3-methylcyclohexyl)carbamoylamino]acetic acid
CID 43445727
1-(3-methylcyclohexyl)-3-(2-phenylethyl)urea
CID 47186131
1-(2-hydroxyethyl)-3-(3-methylcyclopentyl)urea
CID 130626358
1-(4-methylcycloheptyl)-3-propylurea
CID 102795126
ethyl 2-[(3-methylcyclohexyl)carbamoylamino]acetate
CID 43445728
(2R)-2-[(3-methylcyclohexyl)carbamoylamino]propanoic acid
CID 78972462
2-[(3-methylcyclohexyl)carbamoylamino]propanoic acid
CID 61198953
N-[(3S)-3-methylcyclohexyl]acetamide
CID 143244343
(3-methylcyclohexyl)carbamic acid
CID 67410451
2-[[(3-methylcyclohexyl)carbamoylamino]methyl]pentanoic acid
CID 65223457
ethane;N-(3-methylcyclohexyl)acetamide
CID 156753874
3-[(3-methylcyclohexyl)amino]-3-oxopropanoic acid
CID 62229888

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[(1R,3R)-3-methylcyclohexyl]urea?
The IUPAC name of 1-(2-chloroethyl)-3-[(1R,3R)-3-methylcyclohexyl]urea (CID 131076439) is 1-(2-chloroethyl)-3-[(1R,3R)-3-methylcyclohexyl]urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[(1R,3R)-3-methylcyclohexyl]urea?
The canonical SMILES for 1-(2-chloroethyl)-3-[(1R,3R)-3-methylcyclohexyl]urea is C[C@@H]1CCC[C@@H](NC(=O)NCCCl)C1.
What is the InChIKey of 1-(2-chloroethyl)-3-[(1R,3R)-3-methylcyclohexyl]urea?
The InChIKey is ZEXAHTHOEXBQHM-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H19ClN2O/c1-8-3-2-4-9(7-8)13-10(14)12-6-5-11/h8-9H,2-7H2,1H3,(H2,12,13,14)/t8-,9-/m1/s1.
What are the key properties of 1-(2-chloroethyl)-3-[(1R,3R)-3-methylcyclohexyl]urea?
1-(2-chloroethyl)-3-[(1R,3R)-3-methylcyclohexyl]urea has a molecular weight of 218.73 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[(1R,3R)-3-methylcyclohexyl]urea is sourced from PubChem (CID 131076439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).